ChemSpider 2D Image | MFCD06411705 | C16H21N3O2S

MFCD06411705

  • Molecular FormulaC16H21N3O2S
  • Average mass319.422 Da
  • Monoisotopic mass319.135437 Da
  • ChemSpider ID9913404

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[5-(Dimethylamino)naphthalene-1-sulfonyl]piperazine
1-Dansylpiperazine
1-Naphthalenamine, N,N-dimethyl-5-(1-piperazinylsulfonyl)- [ACD/Index Name]
86516-36-1 [RN]
MFCD06411705
N,N-Diméthyl-5-(1-pipérazinylsulfonyl)-1-naphtalénamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-5-(1-piperazinylsulfonyl)-1-naphthalenamine [ACD/IUPAC Name]
N,N-Dimethyl-5-(1-piperazinylsulfonyl)-1-naphthalinamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-5-(piperazin-1-ylsulfonyl)naphthalen-1-amine
dansyl-piperazine
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

39367_FLUKA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 490.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.6±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 90.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.60
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 9.85
ACD/KOC (pH 7.4): 128.73
Polar Surface Area: 61 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 252.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2934
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6127.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.693E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -10.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5440
   Biowin2 (Non-Linear Model)     :   0.0666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1422  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1607
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2733
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 12.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.6712 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.708E+004
      Log Koc:  4.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.666 (BCF = 4.639)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.503E+009  hours   (1.043E+008 days)
    Half-Life from Model Lake : 2.731E+010  hours   (1.138E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.32e-005       1.35         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

Click to predict properties on the Chemicalize site


Advertisement